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Chemical ID: 7421369
Chemical ID:
7421369
Name [?]:
7-(4-ethoxycarbonylphenyl)-2-(2-hydroxyphenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCOC(=O)c1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)C(=O)O)c4ccccc4O
InChi [?]:
InChI=1/C22H20N2O7/c1-2-31-22(30)11-7-9-12(10-8-11)24-19(26)15-16(20(24)27)18(21(28)29)23-17(15)13-5-3-4-6-14(13)25/h3-10,15-18,23,25H,2H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,27,28,26,29,7,11,8,10,6,9,25,30,15,19,16,18,13,20,22,4,17,12,31,14,21,23,24,5,3/E:(7,8)(9,10)(28,29)/rA:31cCCOCOCCCCCCNCOCCNCCCOCOOCCCCCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s15s18;s12s19;d20;s18;d22;s22;s16;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O7 |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.12836 |
Area: | 622.336 |
Solvation: | -6.43004 |
Coulombic: | -92.7884 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.403 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 1.13 |
LogP (Chemaxon): | -0.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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